2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol

C27H33F2N7O2 — CID 144711033

IUPAC2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESC=C(/C=C(\NC)C1CC1)Nc1cc(N2CCN(CCO)CC2)nc(Oc2cc(F)c3[nH]c(C)cc3c2F)n1
InChIInChI=1S/C27H33F2N7O2/c1-16-12-19-25(29)22(14-20(28)26(19)32-16)38-27-33-23(31-17(2)13-21(30-3)18-4-5-18)15-24(34-27)36-8-6-35(7-9-36)10-11-37/h12-15,18,30,32,37H,2,4-11H2,1,3H3,(H,31,33,34)/b21-13-
InChIKeyUKRYMXTTZJQRPD-BKUYFWCQSA-N
MW525.60 g/mol
LogP3.89
Rot. Bonds10

About 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 144711033) has the molecular formula C27H33F2N7O2 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID144711033
Molecular FormulaC27H33F2N7O2
Molecular Weight525.60 g/mol
Exact Mass525.27
IUPAC Name2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESC=C(/C=C(\NC)C1CC1)Nc1cc(N2CCN(CCO)CC2)nc(Oc2cc(F)c3[nH]c(C)cc3c2F)n1
InChIInChI=1S/C27H33F2N7O2/c1-16-12-19-25(29)22(14-20(28)26(19)32-16)38-27-33-23(31-17(2)13-21(30-3)18-4-5-18)15-24(34-27)36-8-6-35(7-9-36)10-11-37/h12-15,18,30,32,37H,2,4-11H2,1,3H3,(H,31,33,34)/b21-13-
InChIKeyUKRYMXTTZJQRPD-BKUYFWCQSA-N
XLogP3.89
TPSA101.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 144711033) is 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol is C=C(/C=C(\NC)C1CC1)Nc1cc(N2CCN(CCO)CC2)nc(Oc2cc(F)c3[nH]c(C)cc3c2F)n1.
What is the InChIKey of 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is UKRYMXTTZJQRPD-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H33F2N7O2/c1-16-12-19-25(29)22(14-20(28)26(19)32-16)38-27-33-23(31-17(2)13-21(30-3)18-4-5-18)15-24(34-27)36-8-6-35(7-9-36)10-11-37/h12-15,18,30,32,37H,2,4-11H2,1,3H3,(H,31,33,34)/b21-13-.
What are the key properties of 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 525.60 g/mol, XLogP of 3.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[(3Z)-4-cyclopropyl-4-(methylamino)buta-1,3-dien-2-yl]amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 144711033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).