trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol

C22H27N7O2 — CID 167049832

IUPACtrans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol
SMILESCOc1nc2c(cc1Nc1ncc3ccnc(N[C@@H]4CC[C@@H](O)C4)c3n1)CN(C)CC2
InChIInChI=1S/C22H27N7O2/c1-29-8-6-17-14(12-29)9-18(21(26-17)31-2)27-22-24-11-13-5-7-23-20(19(13)28-22)25-15-3-4-16(30)10-15/h5,7,9,11,15-16,30H,3-4,6,8,10,12H2,1-2H3,(H,23,25)(H,24,27,28)/t15-,16-/m1/s1
InChIKeyADGBICZBEILTPH-HZPDHXFCSA-N
MW421.51 g/mol
LogP2.49
Rot. Bonds5

About trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol

trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol (PubChem CID 167049832) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol
PubChem CID167049832
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Nametrans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol
SMILESCOc1nc2c(cc1Nc1ncc3ccnc(N[C@@H]4CC[C@@H](O)C4)c3n1)CN(C)CC2
InChIInChI=1S/C22H27N7O2/c1-29-8-6-17-14(12-29)9-18(21(26-17)31-2)27-22-24-11-13-5-7-23-20(19(13)28-22)25-15-3-4-16(30)10-15/h5,7,9,11,15-16,30H,3-4,6,8,10,12H2,1-2H3,(H,23,25)(H,24,27,28)/t15-,16-/m1/s1
InChIKeyADGBICZBEILTPH-HZPDHXFCSA-N
XLogP2.49
TPSA108.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol (CID 167049832) is trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol is COc1nc2c(cc1Nc1ncc3ccnc(N[C@@H]4CC[C@@H](O)C4)c3n1)CN(C)CC2.
What is the InChIKey of trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol?
The InChIKey is ADGBICZBEILTPH-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-29-8-6-17-14(12-29)9-18(21(26-17)31-2)27-22-24-11-13-5-7-23-20(19(13)28-22)25-15-3-4-16(30)10-15/h5,7,9,11,15-16,30H,3-4,6,8,10,12H2,1-2H3,(H,23,25)(H,24,27,28)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol?
trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol has a molecular weight of 421.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 167049832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).