2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine

C26H30N10 — CID 90099090

IUPAC2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5ccncc5n4)ccn3)cn2)CC1
InChIInChI=1S/C26H30N10/c1-35-10-12-36(13-11-35)24-3-2-19(16-30-24)31-23-14-18(4-9-29-23)25-33-22-17-28-8-6-21(22)26(34-25)32-20-5-7-27-15-20/h2-4,6,8-9,14,16-17,20,27H,5,7,10-13,15H2,1H3,(H,29,31)(H,32,33,34)/t20-/m1/s1
InChIKeyYPSUEOSXFJVOKU-HXUWFJFHSA-N
MW482.60 g/mol
LogP2.75
Rot. Bonds6

About 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine

2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 90099090) has the molecular formula C26H30N10 and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID90099090
Molecular FormulaC26H30N10
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5ccncc5n4)ccn3)cn2)CC1
InChIInChI=1S/C26H30N10/c1-35-10-12-36(13-11-35)24-3-2-19(16-30-24)31-23-14-18(4-9-29-23)25-33-22-17-28-8-6-21(22)26(34-25)32-20-5-7-27-15-20/h2-4,6,8-9,14,16-17,20,27H,5,7,10-13,15H2,1H3,(H,29,31)(H,32,33,34)/t20-/m1/s1
InChIKeyYPSUEOSXFJVOKU-HXUWFJFHSA-N
XLogP2.75
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 90099090) is 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine is CN1CCN(c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5ccncc5n4)ccn3)cn2)CC1.
What is the InChIKey of 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is YPSUEOSXFJVOKU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30N10/c1-35-10-12-36(13-11-35)24-3-2-19(16-30-24)31-23-14-18(4-9-29-23)25-33-22-17-28-8-6-21(22)26(34-25)32-20-5-7-27-15-20/h2-4,6,8-9,14,16-17,20,27H,5,7,10-13,15H2,1H3,(H,29,31)(H,32,33,34)/t20-/m1/s1.
What are the key properties of 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine?
2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 482.60 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90099090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).