2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C30H39ClN6O2 — CID 58325330

IUPAC2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)OC[C@H](CCNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)O1
InChIInChI=1S/C30H39ClN6O2/c1-29(2)38-17-24(39-29)7-8-33-26-21-9-19-10-22(26)13-30(11-19,12-21)18-36-27-23(14-32)16-35-28(37-27)34-15-20-5-3-4-6-25(20)31/h3-6,16,19,21-22,24,26,33H,7-13,15,17-18H2,1-2H3,(H2,34,35,36,37)/t19?,21-,22+,24-,26?,30?/m0/s1
InChIKeyWTJUFLSSSMLLRI-ONNNFTMHSA-N
MW551.14 g/mol
LogP5.35
Rot. Bonds10

About 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325330) has the molecular formula C30H39ClN6O2 and a molecular weight of 551.14 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325330
Molecular FormulaC30H39ClN6O2
Molecular Weight551.14 g/mol
Exact Mass550.28
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)OC[C@H](CCNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)O1
InChIInChI=1S/C30H39ClN6O2/c1-29(2)38-17-24(39-29)7-8-33-26-21-9-19-10-22(26)13-30(11-19,12-21)18-36-27-23(14-32)16-35-28(37-27)34-15-20-5-3-4-6-25(20)31/h3-6,16,19,21-22,24,26,33H,7-13,15,17-18H2,1-2H3,(H2,34,35,36,37)/t19?,21-,22+,24-,26?,30?/m0/s1
InChIKeyWTJUFLSSSMLLRI-ONNNFTMHSA-N
XLogP5.35
TPSA104.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.14
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58325330) is 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is CC1(C)OC[C@H](CCNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)O1.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is WTJUFLSSSMLLRI-ONNNFTMHSA-N. The full InChI is InChI=1S/C30H39ClN6O2/c1-29(2)38-17-24(39-29)7-8-33-26-21-9-19-10-22(26)13-30(11-19,12-21)18-36-27-23(14-32)16-35-28(37-27)34-15-20-5-3-4-6-25(20)31/h3-6,16,19,21-22,24,26,33H,7-13,15,17-18H2,1-2H3,(H2,34,35,36,37)/t19?,21-,22+,24-,26?,30?/m0/s1.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 551.14 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).