1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione

C44H48N12O3 — CID 155114688

IUPAC1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN(c2ccc(N[C@H]3CC[C@H](Nc4ncc(C5CC5c5cccc(-c6ccc(N[C@H]7CC[C@H](Nc8ncc(C9CC9)cn8)C7)nc6)c5O)cn4)C3)nc2)C1=O
InChIInChI=1S/C44H48N12O3/c1-55-40(57)24-56(44(55)59)33-12-14-39(46-23-33)52-30-9-11-32(16-30)54-43-49-21-28(22-50-43)36-17-37(36)35-4-2-3-34(41(35)58)26-7-13-38(45-18-26)51-29-8-10-31(15-29)53-42-47-19-27(20-48-42)25-5-6-25/h2-4,7,12-14,18-23,25,29-32,36-37,58H,5-6,8-11,15-17,24H2,1H3,(H,45,51)(H,46,52)(H,47,48,53)(H,49,50,54)/t29-,30-,31-,32-,36?,37?/m0/s1
InChIKeyJBTRZWAPYWLBPD-CNLRCYRRSA-N
MW792.95 g/mol
LogP6.87
Rot. Bonds13

About 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione

1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione (PubChem CID 155114688) has the molecular formula C44H48N12O3 and a molecular weight of 792.95 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione
PubChem CID155114688
Molecular FormulaC44H48N12O3
Molecular Weight792.95 g/mol
Exact Mass792.40
IUPAC Name1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN(c2ccc(N[C@H]3CC[C@H](Nc4ncc(C5CC5c5cccc(-c6ccc(N[C@H]7CC[C@H](Nc8ncc(C9CC9)cn8)C7)nc6)c5O)cn4)C3)nc2)C1=O
InChIInChI=1S/C44H48N12O3/c1-55-40(57)24-56(44(55)59)33-12-14-39(46-23-33)52-30-9-11-32(16-30)54-43-49-21-28(22-50-43)36-17-37(36)35-4-2-3-34(41(35)58)26-7-13-38(45-18-26)51-29-8-10-31(15-29)53-42-47-19-27(20-48-42)25-5-6-25/h2-4,7,12-14,18-23,25,29-32,36-37,58H,5-6,8-11,15-17,24H2,1H3,(H,45,51)(H,46,52)(H,47,48,53)(H,49,50,54)/t29-,30-,31-,32-,36?,37?/m0/s1
InChIKeyJBTRZWAPYWLBPD-CNLRCYRRSA-N
XLogP6.87
TPSA186.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.95
LogP ≤ 56.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione?
The IUPAC name of 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione (CID 155114688) is 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione is CN1C(=O)CN(c2ccc(N[C@H]3CC[C@H](Nc4ncc(C5CC5c5cccc(-c6ccc(N[C@H]7CC[C@H](Nc8ncc(C9CC9)cn8)C7)nc6)c5O)cn4)C3)nc2)C1=O.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione?
The InChIKey is JBTRZWAPYWLBPD-CNLRCYRRSA-N. The full InChI is InChI=1S/C44H48N12O3/c1-55-40(57)24-56(44(55)59)33-12-14-39(46-23-33)52-30-9-11-32(16-30)54-43-49-21-28(22-50-43)36-17-37(36)35-4-2-3-34(41(35)58)26-7-13-38(45-18-26)51-29-8-10-31(15-29)53-42-47-19-27(20-48-42)25-5-6-25/h2-4,7,12-14,18-23,25,29-32,36-37,58H,5-6,8-11,15-17,24H2,1H3,(H,45,51)(H,46,52)(H,47,48,53)(H,49,50,54)/t29-,30-,31-,32-,36?,37?/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione?
1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione has a molecular weight of 792.95 g/mol, XLogP of 6.87, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[[5-[2-[3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-hydroxyphenyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 155114688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).